Muscimol hydration and vibrational spectroscopy - The impact of explicit and implicit water

0559924 - ÚOCHB 2023 RIV NL eng J - Journal Article
Najgebauer, P. - Staś, M. - Wrzalik, R. - Broda, M. A. - Wieczorek, P. P. - Andrushchenko, Valery - Kupka, T.
Muscimol hydration and vibrational spectroscopy - The impact of explicit and implicit water.
Journal of Molecular Liquids. Roč. 363, October (2022), č. článku 119870. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : molecular dynamics (MD) * muscimol * density functional theory (DFT) * tautomers * hydrogen bonds * hydration energy
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access
https://doi.org/10.1016/j.molliq.2022.119870

The presented study focuses on the interaction of the well-known neurotoxin muscimol with water. Two approaches for the water solvent are applied the explicit and the implicit. The muscimol-water clusters were obtained by the molecular dynamics simulations and the first solvation shell was kept for further studies. Implicit water was mimicked via the polarized continuum model (PCM). All three tautomeric forms of the free muscimol molecule are considered in the calculations. The combined theoretical and experimental vibrational IR and Raman studies determined the stability of the prevailing zwitterion form in water. We proved that water molecules in the first solvation shell are crucial for the correct prediction of structural and spectroscopic parameters of muscimol due to its ability to form strong hydrogen bonds. We believe that our findings will shed some light on the binding preferences of muscimol with the caminobutyric acid (GABA) receptor.
Permanent Link: https://hdl.handle.net/11104/0333046